3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

C14H13N5O7 — CID 19471305

IUPAC3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1c([N+](=O)[O-])cc(NC(=O)c2cnn(CCC(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O7/c1-8-11(18(23)24)4-10(5-12(8)19(25)26)16-14(22)9-6-15-17(7-9)3-2-13(20)21/h4-7H,2-3H2,1H3,(H,16,22)(H,20,21)
InChIKeyIFIOIPYUVZMASK-UHFFFAOYSA-N
MW363.29 g/mol
LogP1.73
Rot. Bonds7

About 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471305) has the molecular formula C14H13N5O7 and a molecular weight of 363.29 g/mol. Its IUPAC name is 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471305
Molecular FormulaC14H13N5O7
Molecular Weight363.29 g/mol
Exact Mass363.08
IUPAC Name3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1c([N+](=O)[O-])cc(NC(=O)c2cnn(CCC(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O7/c1-8-11(18(23)24)4-10(5-12(8)19(25)26)16-14(22)9-6-15-17(7-9)3-2-13(20)21/h4-7H,2-3H2,1H3,(H,16,22)(H,20,21)
InChIKeyIFIOIPYUVZMASK-UHFFFAOYSA-N
XLogP1.73
TPSA170.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471153
3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471361
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
3-[4-[(4-propan-2-ylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471152
3-[4-[[1-(methoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471366
3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471097
N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
3-[4-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471272
3-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471099
N-(4-fluoro-3-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 87044969
N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide
CID 75519386

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471305) is 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is Cc1c([N+](=O)[O-])cc(NC(=O)c2cnn(CCC(=O)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is IFIOIPYUVZMASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O7/c1-8-11(18(23)24)4-10(5-12(8)19(25)26)16-14(22)9-6-15-17(7-9)3-2-13(20)21/h4-7H,2-3H2,1H3,(H,16,22)(H,20,21).
What are the key properties of 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 363.29 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).